4-[cyclopropyl-[4-[6-(trifluoromethyl)pyridine-3-carbonyl]-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]amino]-4-oxobutanoic acid

C26H26F3N3O4 — CID 71128689

IUPAC4-[cyclopropyl-[4-[6-(trifluoromethyl)pyridine-3-carbonyl]-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]amino]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)N(C1CC1)C1c2ccccc2N(C(=O)c2ccc(C(F)(F)F)nc2)C2CCCC21
InChIInChI=1S/C26H26F3N3O4/c27-26(28,29)21-11-8-15(14-30-21)25(36)32-19-6-2-1-4-17(19)24(18-5-3-7-20(18)32)31(16-9-10-16)22(33)12-13-23(34)35/h1-2,4,6,8,11,14,16,18,20,24H,3,5,7,9-10,12-13H2,(H,34,35)
InChIKeyQVRNIEDGSFBJMP-UHFFFAOYSA-N
MW501.51 g/mol
LogP4.83
Rot. Bonds6

About 4-[cyclopropyl-[4-[6-(trifluoromethyl)pyridine-3-carbonyl]-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]amino]-4-oxobutanoic acid

4-[cyclopropyl-[4-[6-(trifluoromethyl)pyridine-3-carbonyl]-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]amino]-4-oxobutanoic acid (PubChem CID 71128689) has the molecular formula C26H26F3N3O4 and a molecular weight of 501.51 g/mol. Its IUPAC name is 4-[cyclopropyl-[4-[6-(trifluoromethyl)pyridine-3-carbonyl]-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[cyclopropyl-[4-[6-(trifluoromethyl)pyridine-3-carbonyl]-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]amino]-4-oxobutanoic acid
PubChem CID71128689
Molecular FormulaC26H26F3N3O4
Molecular Weight501.51 g/mol
Exact Mass501.19
IUPAC Name4-[cyclopropyl-[4-[6-(trifluoromethyl)pyridine-3-carbonyl]-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]amino]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)N(C1CC1)C1c2ccccc2N(C(=O)c2ccc(C(F)(F)F)nc2)C2CCCC21
InChIInChI=1S/C26H26F3N3O4/c27-26(28,29)21-11-8-15(14-30-21)25(36)32-19-6-2-1-4-17(19)24(18-5-3-7-20(18)32)31(16-9-10-16)22(33)12-13-23(34)35/h1-2,4,6,8,11,14,16,18,20,24H,3,5,7,9-10,12-13H2,(H,34,35)
InChIKeyQVRNIEDGSFBJMP-UHFFFAOYSA-N
XLogP4.83
TPSA90.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.51
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

CID 118744840
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CID 127021465
CID 127021465
CID 127023622
CID 127023622
CID 10004047
CID 10004047
CID 21093124
CID 21093124
CID 58859766
CID 58859766
CID 59285624
CID 59285624
CID 59285691
CID 59285691
CID 59285803
CID 59285803
CID 67268486
CID 67268486
CID 69427410
CID 69427410

Frequently Asked Questions

What is the IUPAC name of 4-[cyclopropyl-[4-[6-(trifluoromethyl)pyridine-3-carbonyl]-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]amino]-4-oxobutanoic acid?
The IUPAC name of 4-[cyclopropyl-[4-[6-(trifluoromethyl)pyridine-3-carbonyl]-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]amino]-4-oxobutanoic acid (CID 71128689) is 4-[cyclopropyl-[4-[6-(trifluoromethyl)pyridine-3-carbonyl]-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]amino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[cyclopropyl-[4-[6-(trifluoromethyl)pyridine-3-carbonyl]-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]amino]-4-oxobutanoic acid?
The canonical SMILES for 4-[cyclopropyl-[4-[6-(trifluoromethyl)pyridine-3-carbonyl]-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]amino]-4-oxobutanoic acid is O=C(O)CCC(=O)N(C1CC1)C1c2ccccc2N(C(=O)c2ccc(C(F)(F)F)nc2)C2CCCC21.
What is the InChIKey of 4-[cyclopropyl-[4-[6-(trifluoromethyl)pyridine-3-carbonyl]-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]amino]-4-oxobutanoic acid?
The InChIKey is QVRNIEDGSFBJMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F3N3O4/c27-26(28,29)21-11-8-15(14-30-21)25(36)32-19-6-2-1-4-17(19)24(18-5-3-7-20(18)32)31(16-9-10-16)22(33)12-13-23(34)35/h1-2,4,6,8,11,14,16,18,20,24H,3,5,7,9-10,12-13H2,(H,34,35).
What are the key properties of 4-[cyclopropyl-[4-[6-(trifluoromethyl)pyridine-3-carbonyl]-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]amino]-4-oxobutanoic acid?
4-[cyclopropyl-[4-[6-(trifluoromethyl)pyridine-3-carbonyl]-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]amino]-4-oxobutanoic acid has a molecular weight of 501.51 g/mol, XLogP of 4.83, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[cyclopropyl-[4-[6-(trifluoromethyl)pyridine-3-carbonyl]-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 71128689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).